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401 Publikationen

2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch, R., & Manthe, U. (2014). The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction. The Journal of Chemical Physics, 141(17). doi:10.1063/1.4900735
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann, T., Kim, J. B., Weichman, M. L., Hock, C., Yacovitch, T. I., Palma, J., Neumark, D. M., et al. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), 1122-1126. doi:10.1002/anie.201307822
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, W., & Frey, G. D. (2014). White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism. Inorganic Chemistry, 53(10), 4840-4846. doi:10.1021/ic402649b
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey, G. D., Schoeller, W., & Herdtweck, E. (2014). Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole. Zeitschrift für Naturforschung B, 69(7), 839-843. doi:10.5560/ZNB.2014-4064
PUB | DOI | WoS
 
2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, R., & Manthe, U. (2014). Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics, 141(5). doi:10.1063/1.4891917
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, A. B., Schoeller, W., & Leszczynski, J. (2014). On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study. The Journal of Physical Chemistry A, 118(8), 1479-1488. doi:10.1021/jp408778x
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, A. B., Schoeller, W., Letzel, M. C., Decker, B., & Mattay, J. (2013). Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation. New Journal Of Chemistry, 37(2), 356-365. doi:10.1039/c2nj40670e
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, W., & Frey, G. D. (2013). On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry, 744, 172-177. doi:10.1016/j.jorganchem.2013.06.031
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, R., & Manthe, U. (2013). Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics, 138(16), 164118. doi:10.1063/1.4802059
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, R., & Manthe, U. (2013). Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A, 117(32), 7246-7255. doi:10.1021/jp401129t
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, V., & Andrae, D. (2013). Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states. The European Physical Journal D, 67(7). doi:10.1140/epjd/e2013-40191-5
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, T., Eisfeld, W., & Manthe, U. (2013). Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment. The Journal of Chemical Physics, 139(1), 014309. doi:10.1063/1.4812251
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, N., Ndome, H., & Eisfeld, W. (2013). Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation. The Journal Of Physical Chemistry A, 117(32), 7408-7420. doi:10.1021/jp401438x
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, T., & Manthe, U. (2012). Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics, 137(22), 22A509. doi:10.1063/1.4733676
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, R., Palma, J., & Manthe, U. (2012). Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A, 116(46), 11249-11259. doi:10.1021/jp3052642
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, R., & Manthe, U. (2012). Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials. The Journal Of Chemical Physics, 137(24), 244106. doi:10.1063/1.4772585
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, J., & Manthe, U. (2012). A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics, 137(4), 044306. doi:10.1063/1.4737382
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, T., & Manthe, U. (2012). First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics, 136(20), 204116. doi:10.1063/1.4720567
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, H., & Eisfeld, W. (2012). Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics, 137(6), 064101. doi:10.1063/1.4740248
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, T., & Manthe, U. (2011). Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics, 134(22), 224305. doi:10.1063/1.3598110
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